| ChEBI16981_s0_p7 (6050) |
| Formula | C17H30N2O13 |
| MW | 470.43 |
| InChIKey | XDMCWZFLLGVIID-VEWCPZSHNA-N |
| Entry_Date | 2023-11-01 |
| Net_Charge | 0 |
| Number_Atoms | 63 |
| Number_Heavy_Atoms | 32 |
| Number_Rings | 2 |
| Number_Bonds | 64 |
| Rotat_Bonds | 17 |
| Unbranched_Chain | 2 |
| Chiral_Centers | 11 |
| ONatoms | 15 |
| HB_Donor | 9 |
| HB_Acceptor | 9 |
| OpenEye_HB_Donors | 10 |
| OpenEye_HB_Acceptors | 13 |
| Lipinski_HB_Donors | 8 |
| Lipinski_HB_Acceptors | 15 |
| Lipinski_Violations | 2 |
| XLogP3 | 0 |
| XLogP | -7.42 |
| logP | -6.1431 |
| PSA | 252.34 |
| MR | 99.6544 |
| ABS | 0.17 |
| Solubility | highly |
| Aggregator | Pass |
| PM7_Heat_of_Formation_kcal_per_mol | -533.10383 |
| PM7_Total_Energy_ev | -6703.49754 |
| PM7_Electronic_Energy_ev | -59751.21337 |
| PM7_Dipole_Debye | 13.26312 |
| PM7_Point_Group | C1 |
| PM7_HOMO_Energy_ev | -9.146 |
| PM7_LUMO_Energy_ev | 0.212 |
| PM7_COSMO_Area_square_ang | 423.91 |
| PM7_COSMO_Volue_cubic_ang | 523.22 |
| PM7_Electron_Affinity_ev | -0.212 |
| PM7_Ionization_Energy_ev | 9.146 |
| PM7_Energy_Gap_ev | 9.358 |
| PM7_Global_Hardness_ev | 4.679 |
| PM7_Global_Softness_ev | 0.21372088053002777 |
| PM7_Chemical_Potential_ev | -4.467 |
| PM7_Electronigativity_ev | 4.467 |
| PM7_Back_Donation_Energy_ev | -1.16975 |
| PM7_Electrophilicity_ev | 2.132302735627271 |
| OPENEYE_Name | (2~{S})-3-[(2~{R},3~{R},4~{R},5~{R},6~{R})-3-acetamido-5-hydroxy-6-(hydroxymethyl)-4-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-2-azaniumyl-propanoate |
| SMILES | C(=O)(C)NC1C(C(C(OC1OCC(C(=O)[O-])[NH3+])CO)O)OC2C(C(C(C(O2)CO)O)O)O |
| Canonical_SMILES | OC[C@H]1O[C@@H](OC[C@@H](C(=O)O)[NH3+])[C@@H]([C@H]([C@H]1O)O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)NC(=O)C |
| InChI | 1/C17H30N2O13/c1-5(22)19-9-14(32-17-13(26)12(25)10(23)7(2-20)31-17)11(24)8(3-21)30-16(9)29-4-6(18)15(27)28/h6-14,16-17,20-21,23-26H,2-4,18H2,1H3,(H,19,22)(H,27,28)/f/h18-19H |
| InChI_3D | 1S/C17H30N2O13/c1-5(22)19-9-14(32-17-13(26)12(25)10(23)7(2-20)31-17)11(24)8(3-21)30-16(9)29-4-6(18)15(27)28/h6-14,16-17,20-21,23-26H,2-4,18H2,1H3,(H,19,22)(H,27,28)/p+1/t6-,7+,8+,9+,10-,11-,12-,13+,14+,16+,17-/m0/s1 |
| AuxInfo | 1/1/N:13,15,14,16,1,17,10,9,3,7,6,5,8,4,2,11,12,18,19,30,29,20,27,26,25,28,21,24,32,22,23,31/E:(27,28)/F:m/E:m/rA:62cCCCCCCCCCCCCCCCCCN+NOOOOO-OOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s4;s5;s5;s6;s7;s3;s8;s1;s9;s10;;s2s16;s17;s1s3;d1;d2;s9s11;s10s12;s2;s5;s6;s7;s8;s14;s15;s4s12;s11s16;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s13;s13;s14;s14;s15;s15;s16;s16;s17;s18;s18;s19;s25;s26;s27;s28;s29;s30;s18;/rC:-2.4473,-1.3237,0;-.9663,4.6634,0;-.8675,.4975,0;;2.6377,-3.6084,0;.8675,.4975,0;1.7746,-4.1135,0;2.6376,-2.6083,0;.8675,1.5027,0;.9026,-3.6135,0;-.8675,1.5027,0;1.7656,-2.1083,0;-3.0916,-.5589,0;1.4725,3.1448,0;-.8229,-3.3215,0;-1.5589,3.3794,0;-1.9046,4.3177,0;-2.2504,5.2561,0;-1.4629,-1.1481,0;-2.7875,-2.264,0;-.1977,4.0237,0;0,2.0104,0;.8937,-2.6083,0;-.7965,5.6489,0;4.3605,-3.301,0;2.5912,.7997,0;2.906,-5.4485,0;3.2329,-.9627,0;1.8182,4.0831,0;-1.8089,-3.1546,0;1.1236,-1.3417,0;-1.2132,2.441,0;-1.36,.5838,0;-.321,-.3833,0;2.8106,-4.0775,0;1.0376,.0273,0;1.4547,-4.4978,0;3.1301,-2.6947,0;1.3597,1.4149,0;.7339,-4.0841,0;-1.3597,1.4149,0;2.0866,-1.725,0;-3.474,-.881,0;-2.7092,-.2367,0;-3.4137,-.1765,0;1.0033,3.3177,0;1.9417,2.9719,0;-.9063,-3.8145,0;-.7395,-2.8285,0;-1.0898,3.5522,0;-2.0281,3.2065,0;-2.3738,4.1449,0;-2.7195,5.0832,0;-2.4232,5.7252,0;-1.1407,-1.5305,0;4.6827,-3.6834,0;2.9122,.4164,0;2.7373,-5.9192,0;3.7251,-.8749,0;1.4983,4.4674,0;-2.1276,-3.5399,0;-1.7812,5.4289,0; |
| Duplicates | ChEBI16981_s0_p7;ChEBI57974_s0;ChEBI62464_p7;ChEBI62465 |
| mol2_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16981_s0_p7.mol2 |
| pdbqt_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16981_s0_p7.pdbqt |
| sdf_Path | /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16981_s0_p7.sdf |